ChemSpider 2D Image | 4-Oxo-4-{2-[(2alpha)-3-oxocholest-4-en-2-yl]ethoxy}butanoic acid | C33H52O5

4-Oxo-4-{2-[(2α)-3-oxocholest-4-en-2-yl]ethoxy}butanoic acid

  • Molecular FormulaC33H52O5
  • Average mass528.763 Da
  • Monoisotopic mass528.381470 Da
  • ChemSpider ID116386

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Oxo-4-{2-[(2α)-3-oxocholest-4-en-2-yl]ethoxy}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{2-[(2α)-3-oxocholest-4-en-2-yl]ethoxy}butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-{2-[(2α)-3-oxocholest-4-én-2-yl]éthoxy}butanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[2-[(2α)-3-oxocholest-4-en-2-yl]ethyl] ester [ACD/Index Name]
134329-94-5 [RN]
7-(3-Oxocholest-4-en-2-yl)-5-oxa-4-oxoheptanoic acid
Cholest-4-en-3-one, 2-(2-(3-carboxy-1-oxopropoxy)ethyl)-, (2α)-
OOOA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 639.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 195.4±20.3 °C
Index of Refraction: 1.531
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 19507.89
ACD/KOC (pH 5.5): 19753.81
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 310.26
ACD/KOC (pH 7.4): 314.17
Polar Surface Area: 81 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 484.4±5.0 cm3

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